iterations/neb0_image01_iter66_OUTCAR.out output for 3: !!! 3.3A-->1.3A 709 (amd-9) Si-H2N...HCH2-Si two dimer (TSS)
Status:
terminated
vasp.6.2.1 16May21 (build Apr 11 2022 11:03:26) complex
MD_VERSION_INFO: Compiled 2022-04-11T18:25:55-UTC in devlin.sd.materialsdesign.
com:/home/medea2/data/build/vasp6.2.1/16685/x86_64/src/src/build/gpu from svn 1
6685
This VASP executable licensed from Materials Design, Inc.
executed on Lin64 date 2024.09.29 11:48:56
running on 3 total cores
distrk: each k-point on 3 cores, 1 groups
distr: one band on NCORE= 1 cores, 3 groups
--------------------------------------------------------------------------------------------------------
INCAR:
SYSTEM = No title
PREC = Normal
ENCUT = 400.000
IBRION = -1
NSW = 0
ISIF = 2
NELMIN = 2
EDIFF = 1.0e-05
EDIFFG = -0.02
VOSKOWN = 1
NBLOCK = 1
NWRITE = 1
NELM = 200
ALGO = Normal (blocked Davidson)
ISPIN = 1
INIWAV = 1
ISTART = 0
ICHARG = 2
LWAVE = .FALSE.
LCHARG = .FALSE.
ADDGRID = .FALSE.
ISMEAR = 1
SIGMA = 0.2
LREAL = Auto
LSCALAPACK = .FALSE.
RWIGS = 0.77 1.11 0.73 0.75 0.32
NPAR = 3
POTCAR: PAW_PBE C 08Apr2002
POTCAR: PAW_PBE Si 05Jan2001
POTCAR: PAW_PBE O 08Apr2002
POTCAR: PAW_PBE N 08Apr2002
POTCAR: PAW_PBE H 15Jun2001
POTCAR: PAW_PBE C 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE Si 05Jan2001
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE O 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
kinetic energy density of atom read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE N 08Apr2002
local pseudopotential read in
partial core-charges read in
partial kinetic energy density read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 4
number of lm-projection operators is LMMAX = 8
POTCAR: PAW_PBE H 15Jun2001
local pseudopotential read in
atomic valenz-charges read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 0 read in
real space projection operators read in
non local Contribution for L= 1 read in
real space projection operators read in
PAW grid and wavefunctions read in
number of l-projection operators is LMAX = 3
number of lm-projection operators is LMMAX = 5
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.30 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.053 115.676 0.49E-03 0.72E-03 0.18E-06
0 8 10.053 87.132 0.49E-03 0.71E-03 0.18E-06
1 7 10.053 4.429 0.32E-03 0.31E-03 0.18E-06
1 7 10.053 2.733 0.23E-03 0.19E-03 0.20E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 19.84
optimisation between [QCUT,QGAM] = [ 10.12, 20.44] = [ 28.68,116.96] Ry
Optimized for a Real-space Cutoff 1.23 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 7 10.119 159.560 0.56E-04 0.22E-03 0.45E-07
0 7 10.119 115.863 0.56E-04 0.21E-03 0.45E-07
1 7 10.119 88.339 0.34E-03 0.49E-03 0.11E-06
1 7 10.119 48.592 0.33E-03 0.48E-03 0.11E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 24.76
optimisation between [QCUT,QGAM] = [ 10.15, 20.30] = [ 28.85,115.39] Ry
Optimized for a Real-space Cutoff 1.38 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 10.150 20.381 0.22E-03 0.32E-03 0.29E-06
0 8 10.150 15.268 0.23E-03 0.35E-03 0.30E-06
1 8 10.150 5.964 0.46E-03 0.53E-03 0.21E-06
1 8 10.150 5.382 0.38E-03 0.45E-03 0.19E-06
Optimization of the real space projectors (new method)
maximal supplied QI-value = 25.13
optimisation between [QCUT,QGAM] = [ 10.05, 20.36] = [ 28.30,116.06] Ry
Optimized for a Real-space Cutoff 1.65 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 10 10.053 79.467 0.76E-04 0.72E-04 0.56E-06
0 10 10.053 66.151 0.76E-04 0.72E-04 0.55E-06
1 10 10.053 8.350 0.25E-03 0.92E-03 0.41E-05
1 10 10.053 5.531 0.27E-03 0.10E-02 0.45E-05
Optimization of the real space projectors (new method)
maximal supplied QI-value = 34.20
optimisation between [QCUT,QGAM] = [ 9.92, 20.18] = [ 27.55,114.04] Ry
Optimized for a Real-space Cutoff 1.26 Angstroem
l n(q) QCUT max X(q) W(low)/X(q) W(high)/X(q) e(spline)
0 8 9.919 19.460 0.50E-03 0.23E-03 0.29E-06
0 8 9.919 12.209 0.48E-03 0.23E-03 0.28E-06
1 7 9.919 4.655 0.17E-03 0.75E-03 0.30E-06
PAW_PBE C 08Apr2002 :
energy of atom 1 EATOM= -147.1560
kinetic energy error for atom= 0.0288 (will be added to EATOM!!)
PAW_PBE Si 05Jan2001 :
energy of atom 2 EATOM= -103.0669
kinetic energy error for atom= 0.0012 (will be added to EATOM!!)
PAW_PBE O 08Apr2002 :
energy of atom 3 EATOM= -432.3788
kinetic energy error for atom= 0.1156 (will be added to EATOM!!)
PAW_PBE N 08Apr2002 :
energy of atom 4 EATOM= -264.5486
kinetic energy error for atom= 0.0736 (will be added to EATOM!!)
PAW_PBE H 15Jun2001 :
energy of atom 5 EATOM= -12.4884
kinetic energy error for atom= 0.0098 (will be added to EATOM!!)
POSCAR: No title
positions in direct lattice
No initial velocities read in
exchange correlation table for LEXCH = 8
RHO(1)= 0.500 N(1) = 2000
RHO(2)= 100.500 N(2) = 4000
--------------------------------------------------------------------------------------------------------
ion position nearest neighbor table
1 0.203 0.529 0.305- 31 1.10 32 1.10 8 1.86 7 1.88
2 0.254 0.398 0.257- 34 1.10 35 1.10 36 1.10 7 1.87
3 0.124 0.458 0.207- 39 1.10 37 1.10 38 1.10 8 1.87
4 0.658 0.638 0.507- 52 1.10 53 1.11 13 1.86 12 1.89
5 0.561 0.579 0.509- 56 1.10 55 1.10 57 1.10 12 1.87
6 0.608 0.774 0.506- 60 1.10 58 1.10 59 1.10 13 1.87
7 0.256 0.491 0.263- 18 1.65 17 1.65 2 1.87 1 1.88
8 0.156 0.538 0.225- 20 1.67 19 1.68 1 1.86 3 1.87
9 0.348 0.541 0.340- 42 1.49 43 1.49 18 1.65 25 1.75
10 0.437 0.477 0.341- 45 1.49 44 1.50 27 1.73 25 1.74
11 0.362 0.424 0.464- 47 1.49 46 1.49 26 1.73 25 1.76
12 0.618 0.573 0.460- 22 1.65 21 1.65 5 1.87 4 1.89
13 0.655 0.724 0.462- 24 1.67 23 1.67 4 1.86 6 1.87
14 0.649 0.421 0.457- 64 1.49 63 1.49 22 1.65 28 1.74
15 0.583 0.320 0.385- 66 1.49 65 1.49 30 1.73 28 1.76
16 0.578 0.364 0.580- 68 1.49 67 1.49 29 1.72 28 1.76
17 0.269 0.523 0.164- 33 0.98 7 1.65
18 0.297 0.512 0.333- 9 1.65 7 1.65
19 0.180 0.563 0.130- 40 0.97 8 1.68
20 0.121 0.598 0.253- 41 0.97 8 1.67
21 0.616 0.581 0.351- 54 0.98 12 1.65
22 0.639 0.499 0.485- 14 1.65 12 1.65
23 0.653 0.712 0.351- 61 0.97 13 1.67
24 0.703 0.767 0.477- 62 0.97 13 1.67
25 0.383 0.479 0.382- 10 1.74 9 1.75 11 1.76
26 0.333 0.461 0.549- 49 1.02 48 1.02 11 1.73
27 0.460 0.556 0.347- 50 1.02 51 1.02 10 1.73
28 0.603 0.369 0.474- 14 1.74 15 1.76 16 1.76
29 0.613 0.383 0.667- 69 1.02 70 1.02 16 1.72
30 0.618 0.257 0.347- 72 1.02 71 1.02 15 1.73
31 0.191 0.501 0.364- 1 1.10
32 0.211 0.580 0.328- 1 1.10
33 0.244 0.545 0.135- 17 0.98
34 0.249 0.375 0.323- 2 1.10
35 0.286 0.379 0.230- 2 1.10
36 0.227 0.381 0.212- 2 1.10
37 0.098 0.465 0.157- 3 1.10
38 0.108 0.441 0.269- 3 1.10
39 0.146 0.418 0.184- 3 1.10
40 0.161 0.587 0.087- 19 0.97
41 0.092 0.585 0.278- 20 0.97
42 0.365 0.562 0.250- 9 1.49
43 0.346 0.600 0.401- 9 1.49
44 0.461 0.424 0.393- 10 1.50
45 0.439 0.460 0.244- 10 1.49
46 0.331 0.375 0.423- 11 1.49
47 0.402 0.390 0.503- 11 1.49
48 0.301 0.477 0.538- 26 1.02
49 0.348 0.493 0.593- 26 1.02
50 0.482 0.571 0.301- 27 1.02
51 0.466 0.579 0.407- 27 1.02
52 0.654 0.639 0.580- 4 1.10
53 0.692 0.619 0.494- 4 1.11
54 0.628 0.623 0.328- 21 0.98
55 0.561 0.569 0.581- 5 1.10
56 0.539 0.541 0.478- 5 1.10
57 0.546 0.628 0.497- 5 1.10
58 0.607 0.825 0.477- 6 1.10
59 0.610 0.780 0.579- 6 1.10
60 0.575 0.750 0.492- 6 1.10
61 0.660 0.750 0.313- 23 0.97
62 0.703 0.801 0.524- 24 0.97
63 0.660 0.416 0.360- 14 1.49
64 0.688 0.400 0.511- 14 1.49
65 0.542 0.288 0.418- 15 1.49
66 0.575 0.362 0.306- 15 1.49
67 0.541 0.412 0.587- 16 1.49
68 0.562 0.294 0.591- 16 1.49
69 0.620 0.432 0.681- 29 1.02
70 0.641 0.355 0.681- 29 1.02
71 0.642 0.267 0.302- 30 1.02
72 0.627 0.218 0.387- 30 1.02
LATTYP: Found a simple orthorhombic cell.
ALAT = 15.0000000000
B/A-ratio = 1.3333333333
C/A-ratio = 2.0000000000
Lattice vectors:
A1 = ( 0.0000000000, 0.0000000000, -15.0000000000)
A2 = ( 0.0000000000, 20.0000000000, 0.0000000000)
A3 = ( 30.0000000000, 0.0000000000, 0.0000000000)
Analysis of symmetry for initial positions (statically):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The static configuration has the point symmetry C_1 .
Analysis of symmetry for dynamics (positions and initial velocities):
=====================================================================
Subroutine PRICEL returns:
Original cell was already a primitive cell.
Routine SETGRP: Setting up the symmetry group for a
simple orthorhombic supercell.
Subroutine GETGRP returns: Found 1 space group operations
(whereof 1 operations were pure point group operations)
out of a pool of 8 trial point group operations.
The dynamic configuration has the point symmetry C_1 .
Subroutine INISYM returns: Found 1 space group operations
(whereof 1 operations are pure point group operations),
and found 1 'primitive' translations
----------------------------------------------------------------------------------------
Primitive cell
volume of cell : 9000.0000
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
position of ions in fractional coordinates (direct lattice)
0.202886540 0.529163330 0.304893350
0.254207130 0.398253730 0.257068350
0.124039240 0.458101340 0.207038870
0.657749460 0.637595750 0.507183990
0.561017330 0.578765810 0.509044580
0.607599420 0.774313450 0.506009190
0.256497030 0.491405370 0.263172760
0.155973000 0.537507400 0.224507310
0.348122100 0.541300490 0.339744110
0.437347030 0.476700830 0.341120070
0.362459200 0.424191710 0.464234290
0.618334840 0.573118840 0.460217480
0.655415940 0.724124430 0.461615610
0.648741630 0.420652350 0.456515210
0.583457760 0.319605870 0.385217060
0.578464370 0.363936560 0.580119810
0.268761070 0.523319230 0.164446970
0.296842250 0.511689870 0.333200450
0.179998200 0.563230810 0.129686620
0.120806490 0.598465880 0.253346460
0.615911440 0.580928110 0.350507200
0.638598500 0.498681340 0.484811880
0.652541350 0.712270920 0.351224460
0.702572910 0.766616370 0.477454760
0.382998750 0.478839860 0.382171670
0.332890210 0.461468910 0.549458130
0.459922340 0.556047940 0.347438570
0.603227250 0.368593110 0.473924750
0.613353800 0.383417530 0.667483660
0.618078110 0.256602000 0.347406920
0.191062000 0.501149110 0.363746570
0.210731200 0.580167750 0.328447220
0.243546920 0.545013550 0.134697130
0.248906340 0.375289050 0.322844240
0.285852320 0.378972090 0.230399180
0.227405670 0.381429660 0.212285220
0.097620570 0.464830780 0.156865800
0.108293090 0.440814040 0.269250960
0.146089840 0.417835230 0.183511990
0.161455110 0.586976990 0.087231400
0.092299240 0.585468360 0.278138390
0.364840000 0.561849990 0.250343290
0.346377690 0.600048570 0.400962600
0.461041580 0.423541720 0.393000010
0.439176780 0.459646990 0.244248640
0.331168770 0.375170440 0.423204550
0.401890240 0.389879300 0.503310230
0.301214420 0.477473240 0.537740180
0.348418090 0.492653310 0.593086780
0.482424960 0.571221250 0.301030300
0.465718290 0.578638770 0.407239190
0.654042310 0.639186080 0.580325540
0.691833880 0.619079140 0.493930140
0.628395770 0.622996250 0.328033650
0.560749130 0.569451390 0.581392710
0.539130400 0.541407040 0.477560160
0.546310890 0.628442760 0.497300890
0.606706960 0.824908250 0.477101950
0.610123900 0.779676030 0.578947110
0.575397260 0.750263770 0.491823460
0.659893190 0.749959000 0.313202150
0.702947570 0.800618160 0.523526940
0.660270780 0.415629880 0.359830310
0.687781820 0.399724850 0.511343180
0.541572300 0.288083190 0.418232580
0.575380350 0.362470530 0.305553680
0.540633720 0.412225570 0.586830200
0.562095100 0.294005860 0.591443340
0.619844660 0.432203220 0.681232110
0.640587950 0.354795970 0.680730760
0.642391770 0.267264040 0.302218640
0.627240340 0.217932840 0.387400440
ion indices of the primitive-cell ions
primitive index ion index
1 1
2 2
3 3
4 4
5 5
6 6
7 7
8 8
9 9
10 10
11 11
12 12
13 13
14 14
15 15
16 16
17 17
18 18
19 19
20 20
21 21
22 22
23 23
24 24
25 25
26 26
27 27
28 28
29 29
30 30
31 31
32 32
33 33
34 34
35 35
36 36
37 37
38 38
39 39
40 40
41 41
42 42
43 43
44 44
45 45
46 46
47 47
48 48
49 49
50 50
51 51
52 52
53 53
54 54
55 55
56 56
57 57
58 58
59 59
60 60
61 61
62 62
63 63
64 64
65 65
66 66
67 67
68 68
69 69
70 70
71 71
72 72
----------------------------------------------------------------------------------------
KPOINTS: Automatic mesh
Automatic generation of k-mesh.
Grid dimensions read from file:
generate k-points for: 1 1 1
Generating k-lattice:
Cartesian coordinates Fractional coordinates (reciprocal lattice)
0.033333333 0.000000000 0.000000000 1.000000000 0.000000000 0.000000000
0.000000000 0.050000000 0.000000000 0.000000000 1.000000000 0.000000000
0.000000000 0.000000000 0.066666667 0.000000000 0.000000000 1.000000000
Length of vectors
0.033333333 0.050000000 0.066666667
Shift w.r.t. Gamma in fractional coordinates (k-lattice)
0.000000000 0.000000000 0.000000000
Subroutine IBZKPT returns following result:
===========================================
Found 1 irreducible k-points:
Following reciprocal coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
Following cartesian coordinates:
Coordinates Weight
0.000000 0.000000 0.000000 1.000000
--------------------------------------------------------------------------------------------------------
Dimension of arrays:
k-points NKPTS = 1 k-points in BZ NKDIM = 1 number of bands NBANDS= 129
number of dos NEDOS = 301 number of ions NIONS = 72
non local maximal LDIM = 4 non local SUM 2l+1 LMDIM = 8
total plane-waves NPLWV = ******
max r-space proj IRMAX = 2501 max aug-charges IRDMAX= 4568
dimension x,y,z NGX = 150 NGY = 98 NGZ = 80
dimension x,y,z NGXF= 300 NGYF= 196 NGZF= 160
support grid NGXF= 300 NGYF= 196 NGZF= 160
ions per type = 6 10 8 6 42
NGX,Y,Z is equivalent to a cutoff of 8.31, 8.15, 8.87 a.u.
NGXF,Y,Z is equivalent to a cutoff of 16.62, 16.29, 17.73 a.u.
SYSTEM = No title
POSCAR = No title
Startparameter for this run:
NWRITE = 1 write-flag & timer
PREC = normal normal or accurate (medium, high low for compatibility)
ISTART = 0 job : 0-new 1-cont 2-samecut
ICHARG = 2 charge: 1-file 2-atom 10-const
ISPIN = 1 spin polarized calculation?
LNONCOLLINEAR = F non collinear calculations
LSORBIT = F spin-orbit coupling
INIWAV = 1 electr: 0-lowe 1-rand 2-diag
LASPH = F aspherical Exc in radial PAW
Electronic Relaxation 1
ENCUT = 400.0 eV 29.40 Ry 5.42 a.u. 48.92 32.61 24.46*2*pi/ulx,y,z
ENINI = 400.0 initial cutoff
ENAUG = 644.9 eV augmentation charge cutoff
NELM = 200; NELMIN= 2; NELMDL= -5 # of ELM steps
EDIFF = 0.1E-04 stopping-criterion for ELM
LREAL = T real-space projection
NLSPLINE = F spline interpolate recip. space projectors
LCOMPAT= F compatible to vasp.4.4
GGA_COMPAT = T GGA compatible to vasp.4.4-vasp.4.6
LMAXPAW = -100 max onsite density
LMAXMIX = 2 max onsite mixed and CHGCAR
VOSKOWN= 1 Vosko Wilk Nusair interpolation
ROPT = -0.00050 -0.00050 -0.00050 -0.00050
ROPT = -0.00050
Ionic relaxation
EDIFFG = -.2E-01 stopping-criterion for IOM
NSW = 0 number of steps for IOM
NBLOCK = 1; KBLOCK = 1 inner block; outer block
IBRION = -1 ionic relax: 0-MD 1-quasi-New 2-CG
NFREE = 0 steps in history (QN), initial steepest desc. (CG)
ISIF = 2 stress and relaxation
IWAVPR = 10 prediction: 0-non 1-charg 2-wave 3-comb
ISYM = 2 0-nonsym 1-usesym 2-fastsym
LCORR = T Harris-Foulkes like correction to forces
POTIM = 0.5000 time-step for ionic-motion
TEIN = 0.0 initial temperature
TEBEG = 0.0; TEEND = 0.0 temperature during run
SMASS = -3.00 Nose mass-parameter (am)
estimated Nose-frequenzy (Omega) = 0.10E-29 period in steps = 0.13E+47 mass= -0.206E-25a.u.
SCALEE = 1.0000 scale energy and forces
NPACO = 256; APACO = 16.0 distance and # of slots for P.C.
PSTRESS= 0.0 pullay stress
Mass of Ions in am
POMASS = 12.01 28.09 16.00 14.00 1.00
Ionic Valenz
ZVAL = 4.00 4.00 6.00 5.00 1.00
Atomic Wigner-Seitz radii
RWIGS = 0.77 1.11 0.73 0.75 0.32
virtual crystal weights
VCA = 1.00 1.00 1.00 1.00 1.00
NELECT = 184.0000 total number of electrons
NUPDOWN= -1.0000 fix difference up-down
DOS related values:
EMIN = 10.00; EMAX =-10.00 energy-range for DOS
EFERMI = 0.00
ISMEAR = 1; SIGMA = 0.20 broadening in eV -4-tet -1-fermi 0-gaus
Electronic relaxation 2 (details)
IALGO = 38 algorithm
LDIAG = T sub-space diagonalisation (order eigenvalues)
LSUBROT= F optimize rotation matrix (better conditioning)
TURBO = 0 0=normal 1=particle mesh
IRESTART = 0 0=no restart 2=restart with 2 vectors
NREBOOT = 0 no. of reboots
NMIN = 0 reboot dimension
EREF = 0.00 reference energy to select bands
IMIX = 4 mixing-type and parameters
AMIX = 0.40; BMIX = 1.00
AMIX_MAG = 1.60; BMIX_MAG = 1.00
AMIN = 0.10
WC = 100.; INIMIX= 1; MIXPRE= 1; MAXMIX= -45
Intra band minimization:
WEIMIN = 0.0000 energy-eigenvalue tresh-hold
EBREAK = 0.19E-07 absolut break condition
DEPER = 0.30 relativ break condition
TIME = 0.40 timestep for ELM
volume/ion in A,a.u. = 125.00 843.54
Fermi-wavevector in a.u.,A,eV,Ry = 0.447645 0.845925 2.726412 0.200386
Thomas-Fermi vector in A = 1.426660
Write flags
LWAVE = F write WAVECAR
LDOWNSAMPLE = F k-point downsampling of WAVECAR
LCHARG = F write CHGCAR
LVTOT = F write LOCPOT, total local potential
LVHAR = F write LOCPOT, Hartree potential only
LELF = F write electronic localiz. function (ELF)
LORBIT = 0 0 simple, 1 ext, 2 COOP (PROOUT), +10 PAW based schemes
Dipole corrections
LMONO = F monopole corrections only (constant potential shift)
LDIPOL = F correct potential (dipole corrections)
IDIPOL = 0 1-x, 2-y, 3-z, 4-all directions
EPSILON= 1.0000000 bulk dielectric constant
Exchange correlation treatment:
GGA = -- GGA type
LEXCH = 8 internal setting for exchange type
VOSKOWN= 1 Vosko Wilk Nusair interpolation
LHFCALC = F Hartree Fock is set to
LHFONE = F Hartree Fock one center treatment
AEXX = 0.0000 exact exchange contribution
Linear response parameters
LEPSILON= F determine dielectric tensor
LRPA = F only Hartree local field effects (RPA)
LNABLA = F use nabla operator in PAW spheres
LVEL = F velocity operator in full k-point grid
LINTERFAST= F fast interpolation
KINTER = 0 interpolate to denser k-point grid
CSHIFT =0.1000 complex shift for real part using Kramers Kronig
OMEGAMAX= -1.0 maximum frequency
DEG_THRESHOLD= 0.2000000E-02 threshold for treating states as degnerate
RTIME = -0.100 relaxation time in fs
(WPLASMAI= 0.000 imaginary part of plasma frequency in eV, 0.658/RTIME)
DFIELD = 0.0000000 0.0000000 0.0000000 field for delta impulse in time
Orbital magnetization related:
ORBITALMAG= F switch on orbital magnetization
LCHIMAG = F perturbation theory with respect to B field
DQ = 0.001000 dq finite difference perturbation B field
LLRAUG = F two centre corrections for induced B field
--------------------------------------------------------------------------------------------------------
Static calculation
charge density and potential will be updated during run
non-spin polarized calculation
Variant of blocked Davidson
Davidson routine will perform the subspace rotation
perform sub-space diagonalisation
after iterative eigenvector-optimisation
modified Broyden-mixing scheme, WC = 100.0
initial mixing is a Kerker type mixing with AMIX = 0.4000 and BMIX = 1.0000
Hartree-type preconditioning will be used
using additional bands 37
real space projection scheme for non local part
use partial core corrections
calculate Harris-corrections to forces
(improved forces if not selfconsistent)
use gradient corrections
use of overlap-Matrix (Vanderbilt PP)
Methfessel and Paxton Order N= 1 SIGMA = 0.20
--------------------------------------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
k-points in units of 2pi/SCALE and weight: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
k-points in reciprocal lattice and weights: Automatic mesh
0.00000000 0.00000000 0.00000000 1.000
position of ions in fractional coordinates (direct lattice)
0.20288654 0.52916333 0.30489335
0.25420713 0.39825373 0.25706835
0.12403924 0.45810134 0.20703887
0.65774946 0.63759575 0.50718399
0.56101733 0.57876581 0.50904458
0.60759942 0.77431345 0.50600919
0.25649703 0.49140537 0.26317276
0.15597300 0.53750740 0.22450731
0.34812210 0.54130049 0.33974411
0.43734703 0.47670083 0.34112007
0.36245920 0.42419171 0.46423429
0.61833484 0.57311884 0.46021748
0.65541594 0.72412443 0.46161561
0.64874163 0.42065235 0.45651521
0.58345776 0.31960587 0.38521706
0.57846437 0.36393656 0.58011981
0.26876107 0.52331923 0.16444697
0.29684225 0.51168987 0.33320045
0.17999820 0.56323081 0.12968662
0.12080649 0.59846588 0.25334646
0.61591144 0.58092811 0.35050720
0.63859850 0.49868134 0.48481188
0.65254135 0.71227092 0.35122446
0.70257291 0.76661637 0.47745476
0.38299875 0.47883986 0.38217167
0.33289021 0.46146891 0.54945813
0.45992234 0.55604794 0.34743857
0.60322725 0.36859311 0.47392475
0.61335380 0.38341753 0.66748366
0.61807811 0.25660200 0.34740692
0.19106200 0.50114911 0.36374657
0.21073120 0.58016775 0.32844722
0.24354692 0.54501355 0.13469713
0.24890634 0.37528905 0.32284424
0.28585232 0.37897209 0.23039918
0.22740567 0.38142966 0.21228522
0.09762057 0.46483078 0.15686580
0.10829309 0.44081404 0.26925096
0.14608984 0.41783523 0.18351199
0.16145511 0.58697699 0.08723140
0.09229924 0.58546836 0.27813839
0.36484000 0.56184999 0.25034329
0.34637769 0.60004857 0.40096260
0.46104158 0.42354172 0.39300001
0.43917678 0.45964699 0.24424864
0.33116877 0.37517044 0.42320455
0.40189024 0.38987930 0.50331023
0.30121442 0.47747324 0.53774018
0.34841809 0.49265331 0.59308678
0.48242496 0.57122125 0.30103030
0.46571829 0.57863877 0.40723919
0.65404231 0.63918608 0.58032554
0.69183388 0.61907914 0.49393014
0.62839577 0.62299625 0.32803365
0.56074913 0.56945139 0.58139271
0.53913040 0.54140704 0.47756016
0.54631089 0.62844276 0.49730089
0.60670696 0.82490825 0.47710195
0.61012390 0.77967603 0.57894711
0.57539726 0.75026377 0.49182346
0.65989319 0.74995900 0.31320215
0.70294757 0.80061816 0.52352694
0.66027078 0.41562988 0.35983031
0.68778182 0.39972485 0.51134318
0.54157230 0.28808319 0.41823258
0.57538035 0.36247053 0.30555368
0.54063372 0.41222557 0.58683020
0.56209510 0.29400586 0.59144334
0.61984466 0.43220322 0.68123211
0.64058795 0.35479597 0.68073076
0.64239177 0.26726404 0.30221864
0.62724034 0.21793284 0.38740044
position of ions in cartesian coordinates (Angst):
6.08659620 10.58326660 4.57340025
7.62621390 7.96507460 3.85602525
3.72117720 9.16202680 3.10558305
19.73248380 12.75191500 7.60775985
16.83051990 11.57531620 7.63566870
18.22798260 15.48626900 7.59013785
7.69491090 9.82810740 3.94759140
4.67919000 10.75014800 3.36760965
10.44366300 10.82600980 5.09616165
13.12041090 9.53401660 5.11680105
10.87377600 8.48383420 6.96351435
18.55004520 11.46237680 6.90326220
19.66247820 14.48248860 6.92423415
19.46224890 8.41304700 6.84772815
17.50373280 6.39211740 5.77825590
17.35393110 7.27873120 8.70179715
8.06283210 10.46638460 2.46670455
8.90526750 10.23379740 4.99800675
5.39994600 11.26461620 1.94529930
3.62419470 11.96931760 3.80019690
18.47734320 11.61856220 5.25760800
19.15795500 9.97362680 7.27217820
19.57624050 14.24541840 5.26836690
21.07718730 15.33232740 7.16182140
11.48996250 9.57679720 5.73257505
9.98670630 9.22937820 8.24187195
13.79767020 11.12095880 5.21157855
18.09681750 7.37186220 7.10887125
18.40061400 7.66835060 10.01225490
18.54234330 5.13204000 5.21110380
5.73186000 10.02298220 5.45619855
6.32193600 11.60335500 4.92670830
7.30640760 10.90027100 2.02045695
7.46719020 7.50578100 4.84266360
8.57556960 7.57944180 3.45598770
6.82217010 7.62859320 3.18427830
2.92861710 9.29661560 2.35298700
3.24879270 8.81628080 4.03876440
4.38269520 8.35670460 2.75267985
4.84365330 11.73953980 1.30847100
2.76897720 11.70936720 4.17207585
10.94520000 11.23699980 3.75514935
10.39133070 12.00097140 6.01443900
13.83124740 8.47083440 5.89500015
13.17530340 9.19293980 3.66372960
9.93506310 7.50340880 6.34806825
12.05670720 7.79758600 7.54965345
9.03643260 9.54946480 8.06610270
10.45254270 9.85306620 8.89630170
14.47274880 11.42442500 4.51545450
13.97154870 11.57277540 6.10858785
19.62126930 12.78372160 8.70488310
20.75501640 12.38158280 7.40895210
18.85187310 12.45992500 4.92050475
16.82247390 11.38902780 8.72089065
16.17391200 10.82814080 7.16340240
16.38932670 12.56885520 7.45951335
18.20120880 16.49816500 7.15652925
18.30371700 15.59352060 8.68420665
17.26191780 15.00527540 7.37735190
19.79679570 14.99918000 4.69803225
21.08842710 16.01236320 7.85290410
19.80812340 8.31259760 5.39745465
20.63345460 7.99449700 7.67014770
16.24716900 5.76166380 6.27348870
17.26141050 7.24941060 4.58330520
16.21901160 8.24451140 8.80245300
16.86285300 5.88011720 8.87165010
18.59533980 8.64406440 10.21848165
19.21763850 7.09591940 10.21096140
19.27175310 5.34528080 4.53327960
18.81721020 4.35865680 5.81100660
--------------------------------------------------------------------------------------------------------
k-point 1 : 0.0000 0.0000 0.0000 plane waves: 163657
maximum and minimum number of plane-waves per node : 163657 163657
maximum number of plane-waves: 163657
maximum index in each direction:
IXMAX= 48 IYMAX= 32 IZMAX= 24
IXMIN= -48 IYMIN= -32 IZMIN= -24
The following grids will avoid any aliasing or wrap around errors in the Hartre
e energy
- symmetry arguments have not been applied
- exchange correlation energies might require even more grid points
- we recommend to set PREC=Normal or Accurate and rely on VASP defaults
WARNING: aliasing errors must be expected set NGX to 196 to avoid them
WARNING: aliasing errors must be expected set NGY to 140 to avoid them
WARNING: aliasing errors must be expected set NGZ to 98 to avoid them
serial 3D FFT for wavefunctions
parallel 3D FFT for charge:
minimum data exchange during FFTs selected (reduces bandwidth)
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
Broyden mixing: mesh for mixing (old mesh)
NGX = 97 NGY = 65 NGZ = 49
(NGX =300 NGY =196 NGZ =160)
gives a total of 308945 points
initial charge density was supplied:
charge density of overlapping atoms calculated
number of electron 184.0000000 magnetization
keeping initial charge density in first step
--------------------------------------------------------------------------------------------------------
Maximum index for non-local projection operator 2383
Maximum index for augmentation-charges 1425 (set IRDMAX)
--------------------------------------------------------------------------------------------------------
First call to EWALD: gamma= 0.085
Maximum number of real-space cells 2x 3x 4
Maximum number of reciprocal cells 4x 3x 2
----------------------------------------- Iteration 1( 1) ---------------------------------------
eigenvalue-minimisations : 330
total energy-change (2. order) : 0.1447247E+04 (-0.4418985E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19302.90551761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68756710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02032417
eigenvalues EBANDS = -1103.30452178
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 1447.24714016 eV
energy without entropy = 1447.22681599 energy(sigma->0) = 1447.24036544
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 2) ---------------------------------------
eigenvalue-minimisations : 435
total energy-change (2. order) :-0.1223263E+04 (-0.1146222E+04)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19302.90551761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68756710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.02893728
eigenvalues EBANDS = -2326.57594020
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = 223.98433485 eV
energy without entropy = 223.95539757 energy(sigma->0) = 223.97468909
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 3) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.5871365E+03 (-0.5837730E+03)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19302.90551761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68756710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03000303
eigenvalues EBANDS = -2913.71351272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -363.15217192 eV
energy without entropy = -363.18217495 energy(sigma->0) = -363.16217293
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 4) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.7035440E+02 (-0.7008326E+02)
number of electron 184.0000000 magnetization
augmentation part 184.0000000 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19302.90551761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68756710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03900055
eigenvalues EBANDS = -2984.07690743
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -433.50656911 eV
energy without entropy = -433.54556966 energy(sigma->0) = -433.51956929
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 5) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.1573469E+01 (-0.1570982E+01)
number of electron 184.0000028 magnetization
augmentation part 8.2870584 magnetization
Broyden mixing:
rms(total) = 0.42600E+01 rms(broyden)= 0.42575E+01
rms(prec ) = 0.44202E+01
weight for this iteration 100.00
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19302.90551761
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 423.68756710
PAW double counting = 5623.99163154 -5473.38338495
entropy T*S EENTRO = 0.03911864
eigenvalues EBANDS = -2985.65049423
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -435.08003782 eV
energy without entropy = -435.11915646 energy(sigma->0) = -435.09307737
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 6) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) : 0.4598182E+02 (-0.1482616E+02)
number of electron 184.0000019 magnetization
augmentation part 6.3920563 magnetization
Broyden mixing:
rms(total) = 0.20794E+01 rms(broyden)= 0.20787E+01
rms(prec ) = 0.21179E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1502
1.1502
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19731.68884647
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 449.00924027
PAW double counting = 10117.90451489 -9972.41144329
entropy T*S EENTRO = 0.04756889
eigenvalues EBANDS = -2531.10029240
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -389.09821643 eV
energy without entropy = -389.14578531 energy(sigma->0) = -389.11407272
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 7) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.3470082E+01 (-0.1339892E+01)
number of electron 184.0000017 magnetization
augmentation part 6.0996116 magnetization
Broyden mixing:
rms(total) = 0.10401E+01 rms(broyden)= 0.10399E+01
rms(prec ) = 0.10654E+01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2879
1.2879 1.2879
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19874.23117583
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 457.22172603
PAW double counting = 15003.48275685 -14858.70750949
entropy T*S EENTRO = 0.02788737
eigenvalues EBANDS = -2392.56286119
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -385.62813457 eV
energy without entropy = -385.65602194 energy(sigma->0) = -385.63743036
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 8) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1472469E+01 (-0.2211954E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1959466 magnetization
Broyden mixing:
rms(total) = 0.43266E+00 rms(broyden)= 0.43259E+00
rms(prec ) = 0.45210E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4750
2.2751 1.0749 1.0749
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -19947.35813963
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 461.21327376
PAW double counting = 17216.64801837 -17072.08271351
entropy T*S EENTRO = 0.03482149
eigenvalues EBANDS = -2321.75196763
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -384.15566547 eV
energy without entropy = -384.19048696 energy(sigma->0) = -384.16727264
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 9) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.5453045E+00 (-0.1613975E+00)
number of electron 184.0000018 magnetization
augmentation part 6.1684538 magnetization
Broyden mixing:
rms(total) = 0.12902E+00 rms(broyden)= 0.12887E+00
rms(prec ) = 0.14722E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3140
2.2938 1.0858 0.9383 0.9383
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20030.15110922
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.42249757
PAW double counting = 18902.82430043 -18758.56779008
entropy T*S EENTRO = 0.01777790
eigenvalues EBANDS = -2242.29707927
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.61036099 eV
energy without entropy = -383.62813889 energy(sigma->0) = -383.61628695
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 10) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) : 0.7905916E-01 (-0.1540819E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1590893 magnetization
Broyden mixing:
rms(total) = 0.93518E-01 rms(broyden)= 0.93473E-01
rms(prec ) = 0.11018E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2876
2.2771 1.1925 0.9733 0.9976 0.9976
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20046.92135696
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 465.86229086
PAW double counting = 18965.45624575 -18821.16953232
entropy T*S EENTRO = 0.03698331
eigenvalues EBANDS = -2225.93697416
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.53130183 eV
energy without entropy = -383.56828514 energy(sigma->0) = -383.54362960
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 11) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.2799184E-01 (-0.1081151E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1586037 magnetization
Broyden mixing:
rms(total) = 0.91010E-01 rms(broyden)= 0.90785E-01
rms(prec ) = 0.10600E+00
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2097
2.2222 1.4980 1.0362 1.0362 0.7328 0.7328
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20061.42689135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.13084632
PAW double counting = 18970.72111193 -18826.38245696
entropy T*S EENTRO = 0.04532110
eigenvalues EBANDS = -2211.73228272
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50330998 eV
energy without entropy = -383.54863109 energy(sigma->0) = -383.51841702
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 12) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) : 0.1677689E-01 (-0.2265148E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1536990 magnetization
Broyden mixing:
rms(total) = 0.57752E-01 rms(broyden)= 0.57482E-01
rms(prec ) = 0.71903E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1848
2.2070 1.6381 1.0973 1.0973 0.8227 0.8227 0.6085
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20071.40218884
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.32638237
PAW double counting = 18965.44871753 -18821.08423151
entropy T*S EENTRO = 0.04219676
eigenvalues EBANDS = -2201.95845110
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48653309 eV
energy without entropy = -383.52872986 energy(sigma->0) = -383.50059868
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 13) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.8671491E-02 (-0.6919955E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1501021 magnetization
Broyden mixing:
rms(total) = 0.84211E-01 rms(broyden)= 0.84067E-01
rms(prec ) = 0.97652E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1581
2.3035 2.3035 1.1073 1.1073 0.7170 0.7170 0.5046 0.5046
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20084.83610111
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.56131272
PAW double counting = 18963.43064300 -18819.03465157
entropy T*S EENTRO = 0.04618217
eigenvalues EBANDS = -2188.78628850
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47786160 eV
energy without entropy = -383.52404378 energy(sigma->0) = -383.49325566
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 14) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) : 0.1434529E-01 (-0.1526434E-01)
number of electron 184.0000018 magnetization
augmentation part 6.1529291 magnetization
Broyden mixing:
rms(total) = 0.36650E-01 rms(broyden)= 0.36208E-01
rms(prec ) = 0.47046E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2249
2.9543 2.5426 1.0963 1.0963 1.0014 0.7393 0.7393 0.5515 0.3030
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20095.91562024
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.71951760
PAW double counting = 18942.05397213 -18797.62366079
entropy T*S EENTRO = 0.04601130
eigenvalues EBANDS = -2177.88477800
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46351631 eV
energy without entropy = -383.50952762 energy(sigma->0) = -383.47885341
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 15) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.8671763E-04 (-0.2774940E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1513217 magnetization
Broyden mixing:
rms(total) = 0.49841E-01 rms(broyden)= 0.49757E-01
rms(prec ) = 0.56534E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2077
3.1562 2.5183 1.0937 1.0937 1.0276 0.9502 0.9502 0.4998 0.4998 0.2873
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20112.30338624
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 466.96086572
PAW double counting = 18923.57061833 -18779.11069189
entropy T*S EENTRO = 0.04820555
eigenvalues EBANDS = -2161.77025617
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46360303 eV
energy without entropy = -383.51180858 energy(sigma->0) = -383.47967155
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 16) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2462227E-02 (-0.7620602E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1487644 magnetization
Broyden mixing:
rms(total) = 0.15204E-01 rms(broyden)= 0.14971E-01
rms(prec ) = 0.21020E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1716
3.3225 2.5105 0.9807 0.9807 1.1122 1.1122 1.0308 0.5121 0.5121 0.5249
0.2895
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20118.14562290
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.01832921
PAW double counting = 18912.53453973 -18768.07250819
entropy T*S EENTRO = 0.04932288
eigenvalues EBANDS = -2155.99116766
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.46606526 eV
energy without entropy = -383.51538813 energy(sigma->0) = -383.48250622
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 17) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.7968185E-02 (-0.3783653E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1477878 magnetization
Broyden mixing:
rms(total) = 0.20852E-01 rms(broyden)= 0.20790E-01
rms(prec ) = 0.24928E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2456
3.3650 2.5196 1.4051 1.4051 1.0258 1.0258 1.0981 0.8899 0.8899 0.5177
0.5177 0.2877
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20124.22386460
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.06115597
PAW double counting = 18900.85055808 -18756.38497979
entropy T*S EENTRO = 0.05083869
eigenvalues EBANDS = -2149.96878347
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.47403344 eV
energy without entropy = -383.52487214 energy(sigma->0) = -383.49097967
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 18) ---------------------------------------
eigenvalue-minimisations : 381
total energy-change (2. order) :-0.1388199E-01 (-0.1022228E-02)
number of electron 184.0000018 magnetization
augmentation part 6.1469679 magnetization
Broyden mixing:
rms(total) = 0.40007E-01 rms(broyden)= 0.39910E-01
rms(prec ) = 0.43888E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.1936
3.8450 2.5108 1.8638 1.0808 0.9804 0.9804 0.9294 0.8172 0.8172 0.5280
0.5280 0.2886 0.3468
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20130.82747138
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.09597536
PAW double counting = 18898.01624204 -18753.55122289
entropy T*S EENTRO = 0.04816036
eigenvalues EBANDS = -2143.41064061
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48791543 eV
energy without entropy = -383.53607579 energy(sigma->0) = -383.50396888
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 19) ---------------------------------------
eigenvalue-minimisations : 327
total energy-change (2. order) : 0.1841124E-02 (-0.2071426E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1476293 magnetization
Broyden mixing:
rms(total) = 0.19313E-01 rms(broyden)= 0.19279E-01
rms(prec ) = 0.21614E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.2228
4.3055 2.5489 2.1812 1.2054 1.0574 1.0574 0.8287 0.8287 0.6508 0.5580
0.5580 0.5252 0.5252 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20132.54078183
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11132459
PAW double counting = 18893.02895183 -18748.56142259
entropy T*S EENTRO = 0.04907356
eigenvalues EBANDS = -2141.71426155
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.48607431 eV
energy without entropy = -383.53514787 energy(sigma->0) = -383.50243216
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 20) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.5429099E-02 (-0.1194125E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1477327 magnetization
Broyden mixing:
rms(total) = 0.11080E-01 rms(broyden)= 0.11058E-01
rms(prec ) = 0.12474E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3018
5.1517 2.6866 2.4097 1.2420 1.0492 1.0492 0.9997 0.9997 0.7669 0.7669
0.5237 0.5237 0.5964 0.4740 0.2881
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20135.30497804
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12084894
PAW double counting = 18892.74293668 -18748.27446951
entropy T*S EENTRO = 0.04922888
eigenvalues EBANDS = -2138.96611205
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49150340 eV
energy without entropy = -383.54073229 energy(sigma->0) = -383.50791303
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 21) ---------------------------------------
eigenvalue-minimisations : 336
total energy-change (2. order) :-0.6019947E-02 (-0.5481920E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1475705 magnetization
Broyden mixing:
rms(total) = 0.10063E-01 rms(broyden)= 0.10055E-01
rms(prec ) = 0.11437E-01
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3293
5.4585 2.8146 2.4493 1.3414 1.1369 1.1369 1.0731 1.0731 0.8007 0.8007
0.7142 0.5279 0.5279 0.5630 0.5630 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20137.50020359
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12572693
PAW double counting = 18894.18236946 -18749.71315491
entropy T*S EENTRO = 0.04934257
eigenvalues EBANDS = -2136.78264550
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.49752335 eV
energy without entropy = -383.54686592 energy(sigma->0) = -383.51397087
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 22) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.6233250E-02 (-0.1045366E-03)
number of electron 184.0000018 magnetization
augmentation part 6.1477487 magnetization
Broyden mixing:
rms(total) = 0.57888E-02 rms(broyden)= 0.57311E-02
rms(prec ) = 0.66598E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3503
6.1091 2.9577 2.4115 1.3348 1.3348 1.2810 0.9926 0.9926 0.8146 0.8146
0.7895 0.7895 0.5289 0.5289 0.4934 0.4934 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20138.61584230
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.12087551
PAW double counting = 18898.91496244 -18754.44522489
entropy T*S EENTRO = 0.04985374
eigenvalues EBANDS = -2135.66942280
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50375660 eV
energy without entropy = -383.55361034 energy(sigma->0) = -383.52037452
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 23) ---------------------------------------
eigenvalue-minimisations : 318
total energy-change (2. order) :-0.2948907E-02 (-0.2548921E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1477913 magnetization
Broyden mixing:
rms(total) = 0.34568E-02 rms(broyden)= 0.34540E-02
rms(prec ) = 0.39853E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.3812
6.5067 3.1323 2.4385 1.5269 1.5269 1.1080 1.1080 1.0780 1.0780 0.7242
0.7242 0.7773 0.7773 0.5266 0.5266 0.5067 0.5067 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20139.38167683
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11780103
PAW double counting = 18899.09197362 -18754.62097593
entropy T*S EENTRO = 0.04962404
eigenvalues EBANDS = -2134.90449312
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50670551 eV
energy without entropy = -383.55632954 energy(sigma->0) = -383.52324685
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 24) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.2993815E-02 (-0.1446028E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1478831 magnetization
Broyden mixing:
rms(total) = 0.44571E-02 rms(broyden)= 0.44548E-02
rms(prec ) = 0.50095E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4441
7.1716 3.4922 2.3347 2.3347 1.2589 1.2589 1.1090 1.1090 1.0304 0.8648
0.8648 0.7688 0.7688 0.7266 0.5269 0.5269 0.5013 0.5013 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20139.81476297
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11424677
PAW double counting = 18900.80526542 -18756.33383658
entropy T*S EENTRO = 0.04966583
eigenvalues EBANDS = -2134.47131947
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.50969932 eV
energy without entropy = -383.55936515 energy(sigma->0) = -383.52625460
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 25) ---------------------------------------
eigenvalue-minimisations : 345
total energy-change (2. order) :-0.2051128E-02 (-0.1083783E-04)
number of electron 184.0000018 magnetization
augmentation part 6.1477012 magnetization
Broyden mixing:
rms(total) = 0.10269E-02 rms(broyden)= 0.99406E-03
rms(prec ) = 0.12631E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.4630
7.4479 3.5252 2.4035 2.4035 1.2459 1.2459 1.2587 1.2587 0.9870 0.9870
0.9255 0.9255 0.7668 0.7668 0.7667 0.5268 0.5268 0.2880 0.5019 0.5019
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.14172919
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.11140009
PAW double counting = 18901.30907283 -18756.83744558
entropy T*S EENTRO = 0.04973925
eigenvalues EBANDS = -2134.14382954
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51175045 eV
energy without entropy = -383.56148970 energy(sigma->0) = -383.52833020
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 26) ---------------------------------------
eigenvalue-minimisations : 309
total energy-change (2. order) :-0.1161435E-02 (-0.5495156E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1476371 magnetization
Broyden mixing:
rms(total) = 0.13692E-02 rms(broyden)= 0.13657E-02
rms(prec ) = 0.15303E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5133
7.8315 4.3194 2.5267 2.5267 1.6897 1.1852 1.1852 1.2214 1.0467 0.9427
0.9427 0.7762 0.7762 0.8788 0.8788 0.7065 0.5269 0.5269 0.5013 0.5013
0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.25442546
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10962895
PAW double counting = 18900.07660634 -18755.60494314
entropy T*S EENTRO = 0.04977534
eigenvalues EBANDS = -2134.03059561
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51291189 eV
energy without entropy = -383.56268722 energy(sigma->0) = -383.52950367
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 27) ---------------------------------------
eigenvalue-minimisations : 291
total energy-change (2. order) :-0.7753164E-03 (-0.3360543E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1476289 magnetization
Broyden mixing:
rms(total) = 0.90766E-03 rms(broyden)= 0.90757E-03
rms(prec ) = 0.10159E-02
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5474
8.1091 4.7506 2.5455 2.5455 1.6569 1.6569 1.1870 1.1870 1.0850 1.0410
1.0410 0.7694 0.7694 0.8933 0.8933 0.7836 0.7836 0.5268 0.5268 0.5015
0.5015 0.2880
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.32576039
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10823493
PAW double counting = 18900.69541752 -18756.22394732
entropy T*S EENTRO = 0.04975220
eigenvalues EBANDS = -2133.95842582
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51368720 eV
energy without entropy = -383.56343940 energy(sigma->0) = -383.53027127
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 28) ---------------------------------------
eigenvalue-minimisations : 264
total energy-change (2. order) :-0.2763311E-03 (-0.1430151E-05)
number of electron 184.0000018 magnetization
augmentation part 6.1476577 magnetization
Broyden mixing:
rms(total) = 0.42186E-03 rms(broyden)= 0.41744E-03
rms(prec ) = 0.49156E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5784
8.4043 5.1615 2.8021 2.6077 1.7629 1.4347 1.4347 1.1457 1.1457 1.1120
1.1120 1.0058 0.7686 0.7686 0.8683 0.8683 0.7774 0.7774 0.5268 0.5268
0.2880 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.35902135
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10765002
PAW double counting = 18900.62252496 -18756.15100998
entropy T*S EENTRO = 0.04968722
eigenvalues EBANDS = -2133.92483609
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51396353 eV
energy without entropy = -383.56365075 energy(sigma->0) = -383.53052594
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 29) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.1855186E-03 (-0.5730587E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1476540 magnetization
Broyden mixing:
rms(total) = 0.32306E-03 rms(broyden)= 0.32249E-03
rms(prec ) = 0.35846E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.5973
8.4520 5.4104 3.0968 2.5337 1.8479 1.8479 1.1577 1.1577 1.4005 1.2672
1.0667 1.0667 0.7690 0.7690 0.8617 0.8617 0.8826 0.7891 0.7511 0.5268
0.5268 0.2880 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.38849831
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10760232
PAW double counting = 18900.35088411 -18755.87937425
entropy T*S EENTRO = 0.04969170
eigenvalues EBANDS = -2133.89549632
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51414905 eV
energy without entropy = -383.56384075 energy(sigma->0) = -383.53071295
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 30) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.9049075E-04 (-0.3087514E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1476555 magnetization
Broyden mixing:
rms(total) = 0.17986E-03 rms(broyden)= 0.17963E-03
rms(prec ) = 0.21064E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6333
8.5625 5.8630 3.2261 2.6634 2.1752 2.1752 1.1812 1.1812 1.2518 1.2518
1.0967 1.0967 0.7688 0.7688 0.9089 0.9089 0.9365 0.8661 0.8661 0.7391
0.5268 0.5268 0.2880 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.40413763
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10774036
PAW double counting = 18900.33514429 -18755.86367539
entropy T*S EENTRO = 0.04970532
eigenvalues EBANDS = -2133.88005819
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51423954 eV
energy without entropy = -383.56394486 energy(sigma->0) = -383.53080798
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 31) ---------------------------------------
eigenvalue-minimisations : 210
total energy-change (2. order) :-0.5370049E-04 (-0.1959540E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1476474 magnetization
Broyden mixing:
rms(total) = 0.11346E-03 rms(broyden)= 0.11332E-03
rms(prec ) = 0.13072E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.6557
8.6566 6.0824 3.5173 2.5201 2.5201 1.8125 1.8125 1.1616 1.1616 1.2807
1.2807 1.0801 1.0801 0.7689 0.7689 0.9704 0.9704 0.8705 0.8705 0.5268
0.5268 0.7589 0.7589 0.2880 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.41110495
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10767479
PAW double counting = 18900.38615742 -18755.91474021
entropy T*S EENTRO = 0.04969481
eigenvalues EBANDS = -2133.87301679
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51429324 eV
energy without entropy = -383.56398806 energy(sigma->0) = -383.53085818
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 32) ---------------------------------------
eigenvalue-minimisations : 228
total energy-change (2. order) :-0.2648299E-04 (-0.1110961E-06)
number of electron 184.0000018 magnetization
augmentation part 6.1476392 magnetization
Broyden mixing:
rms(total) = 0.17085E-03 rms(broyden)= 0.17053E-03
rms(prec ) = 0.19048E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7116
8.7922 6.5278 4.1945 2.8380 2.3643 2.3643 2.0164 1.1750 1.1750 1.2615
1.2615 0.7688 0.7688 1.0148 1.0148 1.0614 1.0614 0.8705 0.8705 0.9216
0.5268 0.5268 0.7727 0.7727 0.2880 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.42119367
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10781052
PAW double counting = 18900.43571004 -18755.96428811
entropy T*S EENTRO = 0.04968225
eigenvalues EBANDS = -2133.86308245
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51431973 eV
energy without entropy = -383.56400198 energy(sigma->0) = -383.53088048
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 33) ---------------------------------------
eigenvalue-minimisations : 192
total energy-change (2. order) :-0.1588672E-04 (-0.8012882E-07)
number of electron 184.0000018 magnetization
augmentation part 6.1476377 magnetization
Broyden mixing:
rms(total) = 0.12421E-03 rms(broyden)= 0.12415E-03
rms(prec ) = 0.13760E-03
weight for this iteration 100.00
eigenvalues of (default mixing * dielectric matrix)
average eigenvalue GAMMA= 1.7025
8.8382 6.6384 4.3447 2.8678 2.3730 1.9777 1.9777 1.5022 1.5022 1.1575
1.1575 1.2788 0.7689 0.7689 1.0441 1.0441 0.2880 0.5268 0.5268 0.8788
0.8788 0.9530 0.9530 0.8319 0.8319 0.7560 0.5015 0.5015
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.42547870
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10780817
PAW double counting = 18900.45576195 -18755.98432820
entropy T*S EENTRO = 0.04968762
eigenvalues EBANDS = -2133.85882815
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51433561 eV
energy without entropy = -383.56402323 energy(sigma->0) = -383.53089815
--------------------------------------------------------------------------------------------------------
----------------------------------------- Iteration 1( 34) ---------------------------------------
eigenvalue-minimisations : 237
total energy-change (2. order) :-0.2943943E-05 (-0.3216814E-07)
number of electron 184.0000018 magnetization
augmentation part 6.1476377 magnetization
Free energy of the ion-electron system (eV)
---------------------------------------------------
alpha Z PSCENC = 12.76274539
Ewald energy TEWEN = 13783.89933609
-Hartree energ DENC = -20140.42559010
-exchange EXHF = 0.00000000
-V(xc)+E(xc) XCENC = 467.10778005
PAW double counting = 18900.43019020 -18755.95875683
entropy T*S EENTRO = 0.04969807
eigenvalues EBANDS = -2133.85870163
atomic energy EATOM = 7482.47896021
Solvation Ediel_sol = 0.00000000
---------------------------------------------------
free energy TOTEN = -383.51433856 eV
energy without entropy = -383.56403663 energy(sigma->0) = -383.53090458
--------------------------------------------------------------------------------------------------------
average (electrostatic) potential at core
the test charge radii are 0.6991 0.9892 0.7215 0.7089 0.5201
(the norm of the test charge is 1.0000)
1 -57.5944 2 -57.4232 3 -57.9743 4 -57.6530 5 -57.5782
6 -58.0294 7 -93.0737 8 -93.5273 9 -93.0743 10 -92.7996
11 -92.7787 12 -93.1909 13 -93.5756 14 -93.1392 15 -92.8401
16 -92.8002 17 -79.3798 18 -79.7248 19 -80.4383 20 -80.2417
21 -79.5067 22 -79.8060 23 -80.4992 24 -80.2900 25 -71.9898
26 -72.2324 27 -72.2721 28 -71.9447 29 -72.1596 30 -72.3538
31 -41.7107 32 -41.6213 33 -43.4374 34 -41.2254 35 -41.1848
36 -41.2822 37 -41.7711 38 -41.8049 39 -41.7398 40 -44.7676
41 -44.6984 42 -39.7802 43 -39.7458 44 -39.7027 45 -39.7680
46 -39.7298 47 -39.8179 48 -42.9220 49 -42.9503 50 -42.9521
51 -42.9629 52 -41.7641 53 -41.6719 54 -43.5464 55 -41.3674
56 -41.3096 57 -41.4478 58 -41.8148 59 -41.8596 60 -41.7993
61 -44.8152 62 -44.7258 63 -39.9174 64 -39.8480 65 -39.8640
66 -39.8332 67 -39.7402 68 -39.8126 69 -42.9204 70 -42.9177
71 -43.0452 72 -43.0817
E-fermi : -5.1988 XC(G=0): -1.0399 alpha+bet : -0.5867
k-point 1 : 0.0000 0.0000 0.0000
band No. band energies occupation
1 -25.0619 2.00000
2 -25.0086 2.00000
3 -24.5015 2.00000
4 -24.4590 2.00000
5 -24.1521 2.00000
6 -24.0693 2.00000
7 -23.6405 2.00000
8 -23.5418 2.00000
9 -20.5252 2.00000
10 -20.5162 2.00000
11 -20.3428 2.00000
12 -20.3296 2.00000
13 -19.5550 2.00000
14 -19.5506 2.00000
15 -17.2911 2.00000
16 -17.2352 2.00000
17 -16.7944 2.00000
18 -16.7113 2.00000
19 -16.3932 2.00000
20 -16.2878 2.00000
21 -13.7101 2.00000
22 -13.6001 2.00000
23 -13.3687 2.00000
24 -13.2479 2.00000
25 -12.8154 2.00000
26 -12.7615 2.00000
27 -12.5520 2.00000
28 -12.5097 2.00000
29 -12.2763 2.00000
30 -12.1533 2.00000
31 -11.7100 2.00000
32 -11.6379 2.00000
33 -11.4704 2.00000
34 -11.3630 2.00000
35 -11.3147 2.00000
36 -11.3104 2.00000
37 -10.5620 2.00000
38 -10.5290 2.00000
39 -10.2493 2.00000
40 -10.1839 2.00000
41 -9.9991 2.00000
42 -9.9366 2.00000
43 -9.8432 2.00000
44 -9.7920 2.00000
45 -9.6555 2.00000
46 -9.6318 2.00000
47 -9.5687 2.00000
48 -9.4990 2.00000
49 -9.4625 2.00000
50 -9.3862 2.00000
51 -9.2641 2.00000
52 -9.1674 2.00000
53 -9.1569 2.00000
54 -9.0979 2.00000
55 -9.0807 2.00000
56 -8.9610 2.00000
57 -8.7940 2.00000
58 -8.7275 2.00000
59 -8.6504 2.00000
60 -8.6256 2.00000
61 -8.4823 2.00000
62 -8.4575 2.00000
63 -8.2366 2.00000
64 -8.2020 2.00000
65 -8.0861 2.00000
66 -8.0767 2.00000
67 -7.9275 2.00000
68 -7.9208 2.00000
69 -7.8410 2.00000
70 -7.8075 2.00000
71 -7.5485 2.00000
72 -7.4686 2.00000
73 -7.4500 2.00000
74 -7.3536 2.00000
75 -7.1996 2.00000
76 -7.1013 2.00000
77 -7.0765 2.00000
78 -7.0442 2.00000
79 -6.8786 2.00000
80 -6.8584 2.00000
81 -6.7729 2.00000
82 -6.7391 2.00000
83 -6.7008 2.00000
84 -6.5769 2.00000
85 -6.0969 2.00000
86 -6.0458 2.00000
87 -5.9700 2.00000
88 -5.9110 2.00001
89 -5.4051 2.05625
90 -5.4031 2.05446
91 -5.3577 1.97733
92 -5.3366 1.91195
93 -0.8360 -0.00000
94 -0.7684 -0.00000
95 -0.3740 -0.00000
96 -0.3490 -0.00000
97 -0.2082 -0.00000
98 -0.1134 -0.00000
99 -0.0648 -0.00000
100 -0.0431 -0.00000
101 0.1411 0.00000
102 0.2385 0.00000
103 0.2848 0.00000
104 0.3304 0.00000
105 0.3718 0.00000
106 0.4047 0.00000
107 0.5103 0.00000
108 0.5216 0.00000
109 0.5405 0.00000
110 0.5956 0.00000
111 0.6314 0.00000
112 0.6565 0.00000
113 0.6724 0.00000
114 0.6926 0.00000
115 0.7480 0.00000
116 0.7575 0.00000
117 0.8005 0.00000
118 0.8119 0.00000
119 0.8282 0.00000
120 0.8392 0.00000
121 0.9034 0.00000
122 0.9150 0.00000
123 0.9246 0.00000
124 1.0302 0.00000
125 1.0459 0.00000
126 1.0809 0.00000
127 1.0941 0.00000
128 1.1137 0.00000
129 1.1426 0.00000
--------------------------------------------------------------------------------------------------------
soft charge-density along one line, spin component 1
0 1 2 3 4 5 6 7 8 9
total charge-density along one line
pseudopotential strength for first ion, spin component: 1
10.180 13.537 0.001 0.003 -0.001 -0.004 -0.010 0.004
13.537 18.001 0.002 0.004 -0.002 -0.006 -0.013 0.005
0.001 0.002 -4.317 0.001 -0.003 8.447 -0.003 0.005
0.003 0.004 0.001 -4.314 0.001 -0.003 8.442 -0.002
-0.001 -0.002 -0.003 0.001 -4.311 0.005 -0.002 8.436
-0.004 -0.006 8.447 -0.003 0.005 -18.664 0.005 -0.009
-0.010 -0.013 -0.003 8.442 -0.002 0.005 -18.656 0.003
0.004 0.005 0.005 -0.002 8.436 -0.009 0.003 -18.643
total augmentation occupancy for first ion, spin component: 1
7.257 -3.076 0.104 0.201 -0.041 0.016 0.031 -0.007
-3.076 1.332 -0.079 -0.159 0.039 -0.009 -0.017 0.004
0.104 -0.079 1.591 0.000 -0.006 0.137 -0.003 0.005
0.201 -0.159 0.000 1.586 0.000 -0.003 0.131 -0.002
-0.041 0.039 -0.006 0.000 1.602 0.005 -0.002 0.124
0.016 -0.009 0.137 -0.003 0.005 0.012 -0.000 0.001
0.031 -0.017 -0.003 0.131 -0.002 -0.000 0.011 -0.000
-0.007 0.004 0.005 -0.002 0.124 0.001 -0.000 0.010
------------------------ aborting loop because EDIFF is reached ----------------------------------------
FORCE on cell =-STRESS in cart. coord. units (eV):
Direction XX YY ZZ XY YZ ZX
--------------------------------------------------------------------------------------
Alpha Z 12.76275 12.76275 12.76275
Ewald 5049.72366 3574.24278 5159.92003 601.87409 -446.00745 1355.80201
Hartree 7051.65664 5700.40581 7388.36512 501.36585 -375.13870 1315.95782
E(xc) -723.79580 -723.97262 -723.80445 0.28015 -0.29881 -0.12328
Local -14094.24633-11262.61324-14515.14494 -1095.54072 799.43976 -2674.14305
n-local -65.39436 -63.18440 -64.68858 0.10220 -0.20127 -1.37348
augment 11.01813 10.19000 10.07460 -0.32776 1.46484 -0.02444
Kinetic 2746.86096 2740.65916 2721.20441 -7.71417 20.55429 4.03783
Fock 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-------------------------------------------------------------------------------------
Total -11.4143651 -11.5097607 -11.3110788 0.0396378 -0.1873383 0.1334126
in kB -2.0319819 -2.0489642 -2.0135949 0.0070563 -0.0333499 0.0237501
external PRESSURE = -2.0315137 kB Pullay stress = 0.0000000 kB
VOLUME and BASIS-vectors are now :
-----------------------------------------------------------------------------
energy-cutoff : 400.00
volume of cell : 9000.00
direct lattice vectors reciprocal lattice vectors
30.000000000 0.000000000 0.000000000 0.033333333 0.000000000 0.000000000
0.000000000 20.000000000 0.000000000 0.000000000 0.050000000 0.000000000
0.000000000 0.000000000 15.000000000 0.000000000 0.000000000 0.066666667
length of vectors
30.000000000 20.000000000 15.000000000 0.033333333 0.050000000 0.066666667
FORCES acting on ions
electron-ion (+dipol) ewald-force non-local-force convergence-correction
-----------------------------------------------------------------------------------------------
0.916E+02 -.318E+02 -.106E+03 -.904E+02 0.304E+02 0.103E+03 -.122E+01 0.142E+01 0.329E+01 -.107E-04 -.191E-04 0.616E-04
0.527E+02 0.182E+03 0.257E+02 -.524E+02 -.179E+03 -.254E+02 -.329E+00 -.302E+01 -.296E+00 0.305E-04 -.371E-04 0.270E-04
0.150E+03 0.112E+03 0.245E+02 -.148E+03 -.109E+03 -.242E+02 -.171E+01 -.252E+01 -.254E+00 -.288E-04 0.225E-04 0.234E-05
-.122E+03 -.287E+02 -.105E+03 0.119E+03 0.289E+02 0.102E+03 0.276E+01 -.207E+00 0.254E+01 0.584E-04 0.164E-04 -.473E-06
0.871E+02 -.525E+02 -.862E+02 -.842E+02 0.520E+02 0.850E+02 -.289E+01 0.562E+00 0.122E+01 0.774E-04 0.471E-04 0.832E-04
0.575E+02 -.146E+03 -.606E+02 -.553E+02 0.145E+03 0.592E+02 -.217E+01 0.170E+01 0.139E+01 0.330E-04 -.162E-04 0.575E-04
0.779E+02 0.539E+02 -.236E+01 -.802E+02 -.558E+02 0.815E+00 0.230E+01 0.186E+01 0.151E+01 0.249E-04 -.372E-04 0.413E-04
0.111E+03 0.225E+02 -.206E+02 -.112E+03 -.253E+02 0.223E+02 0.143E+00 0.287E+01 -.171E+01 -.416E-04 0.736E-05 0.480E-04
-.309E+02 -.160E+03 0.258E+02 0.326E+02 0.162E+03 -.269E+02 -.168E+01 -.253E+01 0.116E+01 -.472E-04 -.143E-03 0.124E-03
-.603E+02 0.934E+02 0.729E+02 0.618E+02 -.945E+02 -.739E+02 -.151E+01 0.110E+01 0.958E+00 -.333E-03 -.351E-03 0.471E-04
0.884E+01 0.161E+03 -.742E+02 -.905E+01 -.163E+03 0.755E+02 0.194E+00 0.220E+01 -.131E+01 -.930E-04 0.908E-04 0.492E-04
-.232E+02 -.487E+02 -.484E+02 0.215E+02 0.514E+02 0.487E+02 0.168E+01 -.270E+01 -.239E+00 0.140E-03 -.267E-04 0.407E-05
-.348E+02 -.866E+02 -.556E+02 0.328E+02 0.861E+02 0.581E+02 0.203E+01 0.403E+00 -.254E+01 0.511E-04 -.279E-04 0.663E-05
-.201E+03 0.100E+03 0.493E+02 0.203E+03 -.103E+03 -.508E+02 -.205E+01 0.230E+01 0.156E+01 -.292E-04 -.207E-03 -.968E-04
0.590E+02 0.946E+02 0.860E+02 -.609E+02 -.949E+02 -.876E+02 0.192E+01 0.373E+00 0.164E+01 0.316E-03 -.214E-03 0.415E-04
0.824E+02 0.109E+03 -.973E+02 -.837E+02 -.109E+03 0.992E+02 0.136E+01 0.218E+00 -.187E+01 -.466E-04 -.889E-04 -.504E-03
-.923E+02 -.585E+02 0.262E+03 0.128E+03 0.540E+02 -.273E+03 -.355E+02 0.446E+01 0.112E+02 0.115E-04 -.645E-04 -.162E-04
0.635E+02 -.544E+02 -.991E+02 -.700E+02 0.513E+02 0.116E+03 0.660E+01 0.320E+01 -.170E+02 0.535E-04 -.122E-03 0.140E-03
0.590E+02 -.111E+03 0.243E+03 -.253E+02 0.101E+03 -.242E+03 -.337E+02 0.942E+01 -.104E+01 -.427E-04 -.629E-04 -.347E-04
0.225E+03 -.229E+03 -.558E+02 -.209E+03 0.262E+03 0.486E+02 -.162E+02 -.336E+02 0.718E+01 -.109E-04 -.390E-04 0.103E-03
-.188E+02 0.257E+02 0.287E+03 0.331E+01 -.545E+02 -.305E+03 0.155E+02 0.288E+02 0.183E+02 0.214E-03 -.105E-04 -.429E-04
-.196E+03 0.447E+02 -.858E+02 0.202E+03 -.428E+02 0.101E+03 -.597E+01 -.196E+01 -.149E+02 0.135E-03 -.146E-03 -.145E-03
-.853E+02 -.110E+03 0.250E+03 0.763E+02 0.770E+02 -.255E+03 0.893E+01 0.335E+02 0.564E+01 0.983E-04 -.175E-04 -.416E-04
-.301E+03 -.174E+03 -.278E+02 0.327E+03 0.161E+03 0.347E+01 -.261E+02 0.126E+02 0.243E+02 -.546E-04 -.896E-04 0.242E-04
-.182E+02 0.453E+02 -.772E+01 0.181E+02 -.466E+02 0.833E+01 0.200E-02 0.141E+01 -.631E+00 -.226E-03 -.132E-03 0.176E-03
0.905E+02 0.417E+02 -.200E+03 -.893E+02 -.572E+02 0.203E+03 -.130E+01 0.155E+02 -.346E+01 -.236E-04 -.687E-06 -.448E-05
-.131E+02 -.119E+03 0.595E+02 -.243E+00 0.119E+03 -.638E+02 0.133E+02 0.193E+00 0.439E+01 -.510E-04 -.116E-03 0.833E-04
-.294E+02 0.122E+03 0.112E+01 0.284E+02 -.123E+03 -.816E+00 0.101E+01 0.450E+00 -.346E+00 0.157E-03 -.223E-03 -.307E-03
-.589E+02 0.767E+02 -.208E+03 0.454E+02 -.822E+02 0.215E+03 0.135E+02 0.544E+01 -.645E+01 0.180E-03 -.665E-06 -.346E-03
-.678E+02 0.179E+03 0.980E+02 0.544E+02 -.179E+03 -.103E+03 0.135E+02 0.569E+00 0.531E+01 0.118E-04 0.189E-04 0.376E-04
0.427E+02 0.270E+02 -.721E+02 -.443E+02 -.296E+02 0.764E+02 0.165E+01 0.263E+01 -.423E+01 -.555E-05 0.104E-05 0.231E-04
0.731E+01 -.741E+02 -.421E+02 -.617E+01 0.789E+02 0.438E+02 -.113E+01 -.486E+01 -.174E+01 -.578E-05 -.410E-05 0.203E-04
0.438E+02 -.490E+02 0.761E+02 -.500E+02 0.526E+02 -.800E+02 0.609E+01 -.361E+01 0.384E+01 0.104E-04 -.115E-04 -.467E-05
0.255E+02 0.629E+02 -.497E+02 -.263E+02 -.652E+02 0.546E+02 0.741E+00 0.229E+01 -.482E+01 0.129E-04 -.748E-05 0.858E-05
-.375E+02 0.601E+02 0.333E+02 0.421E+02 -.621E+02 -.353E+02 -.466E+01 0.192E+01 0.196E+01 0.870E-05 -.167E-04 0.610E-05
0.485E+02 0.580E+02 0.409E+02 -.524E+02 -.597E+02 -.442E+02 0.387E+01 0.169E+01 0.328E+01 0.103E-04 -.123E-04 -.152E-05
0.707E+02 0.138E+02 0.469E+02 -.746E+02 -.132E+02 -.506E+02 0.386E+01 -.601E+00 0.367E+01 -.690E-05 0.393E-05 -.587E-05
0.558E+02 0.401E+02 -.476E+02 -.581E+02 -.418E+02 0.521E+02 0.230E+01 0.174E+01 -.450E+01 -.715E-05 0.616E-05 0.150E-04
0.239E+01 0.680E+02 0.274E+02 0.823E+00 -.719E+02 -.292E+02 -.321E+01 0.398E+01 0.174E+01 -.340E-06 0.105E-05 -.362E-05
0.635E+02 -.615E+02 0.921E+02 -.681E+02 0.656E+02 -.977E+02 0.460E+01 -.413E+01 0.557E+01 -.101E-04 -.467E-05 -.167E-04
0.112E+03 0.143E+01 -.436E+02 -.120E+03 -.342E+01 0.469E+02 0.742E+01 0.199E+01 -.323E+01 0.191E-04 0.131E-05 0.107E-04
-.140E+02 -.347E+02 0.478E+02 0.151E+02 0.356E+02 -.507E+02 -.104E+01 -.889E+00 0.285E+01 -.286E-04 -.167E-04 0.824E-05
0.679E+01 -.624E+02 -.270E+02 -.690E+01 0.648E+02 0.289E+02 0.972E-01 -.244E+01 -.190E+01 -.203E-04 -.241E-04 0.227E-04
-.166E+02 0.413E+02 -.828E+01 0.181E+02 -.434E+02 0.985E+01 -.146E+01 0.217E+01 -.157E+01 -.283E-04 -.547E-04 0.173E-04
-.875E+01 0.223E+02 0.552E+02 0.885E+01 -.230E+02 -.582E+02 -.990E-01 0.719E+00 0.299E+01 -.328E-04 -.436E-04 -.104E-04
0.244E+02 0.596E+02 -.110E+01 -.264E+02 -.616E+02 -.180E+00 0.194E+01 0.204E+01 0.127E+01 0.821E-05 0.127E-04 0.809E-05
-.187E+02 0.434E+02 -.308E+02 0.211E+02 -.449E+02 0.320E+02 -.248E+01 0.147E+01 -.123E+01 -.327E-04 0.745E-05 -.100E-04
0.851E+02 -.183E+02 -.251E+02 -.918E+02 0.205E+02 0.239E+02 0.674E+01 -.217E+01 0.120E+01 0.832E-04 -.270E-04 0.191E-04
-.186E+02 -.444E+02 -.777E+02 0.220E+02 0.488E+02 0.825E+02 -.328E+01 -.433E+01 -.471E+01 -.506E-04 -.542E-04 -.601E-04
-.446E+02 -.388E+02 0.674E+02 0.494E+02 0.410E+02 -.725E+02 -.474E+01 -.220E+01 0.501E+01 0.134E-03 0.571E-04 -.143E-03
-.533E+01 -.540E+02 -.593E+02 0.646E+01 0.572E+02 0.655E+02 -.115E+01 -.322E+01 -.627E+01 0.158E-04 0.812E-04 0.196E-03
-.199E+02 -.102E+02 -.855E+02 0.194E+02 0.103E+02 0.907E+02 0.491E+00 -.106E+00 -.524E+01 0.748E-05 0.112E-04 0.838E-05
-.926E+02 0.160E+02 -.726E+01 0.974E+02 -.178E+02 0.637E+01 -.488E+01 0.179E+01 0.901E+00 0.375E-05 -.306E-05 -.561E-05
-.352E+02 -.619E+02 0.745E+02 0.382E+02 0.687E+02 -.775E+02 -.301E+01 -.682E+01 0.296E+01 0.341E-04 0.205E-04 -.155E-04
0.167E+02 -.393E+01 -.799E+02 -.167E+02 0.300E+01 0.851E+02 0.941E-01 0.931E+00 -.528E+01 0.148E-05 0.119E-04 0.534E-04
0.461E+02 0.258E+02 0.716E+01 -.493E+02 -.295E+02 -.947E+01 0.323E+01 0.367E+01 0.230E+01 0.263E-05 -.285E-04 0.112E-04
0.425E+02 -.631E+02 -.864E+01 -.447E+02 0.679E+02 0.779E+01 0.218E+01 -.479E+01 0.841E+00 -.745E-06 0.457E-04 0.227E-04
0.119E+02 -.814E+02 0.139E+02 -.120E+02 0.863E+02 -.160E+02 0.185E+00 -.494E+01 0.210E+01 0.555E-05 -.115E-04 0.106E-04
0.434E+01 -.348E+02 -.733E+02 -.405E+01 0.354E+02 0.786E+02 -.294E+00 -.541E+00 -.531E+01 0.491E-05 -.522E-05 0.320E-04
0.627E+02 -.137E+02 -.710E+00 -.675E+02 0.114E+02 -.339E+00 0.477E+01 0.232E+01 0.103E+01 0.326E-05 -.276E-05 0.147E-04
-.334E+02 -.886E+02 0.867E+02 0.353E+02 0.949E+02 -.918E+02 -.189E+01 -.631E+01 0.504E+01 0.720E-05 -.136E-04 -.113E-04
-.364E+02 -.883E+02 -.731E+02 0.367E+02 0.941E+02 0.789E+02 -.343E+00 -.587E+01 -.585E+01 -.911E-05 -.284E-04 0.316E-05
-.454E+02 0.149E+02 0.509E+02 0.462E+02 -.150E+02 -.539E+02 -.726E+00 0.159E+00 0.299E+01 0.107E-04 -.380E-04 0.113E-04
-.700E+02 0.257E+02 -.192E+02 0.725E+02 -.266E+02 0.209E+02 -.243E+01 0.865E+00 -.171E+01 0.141E-04 -.224E-04 -.462E-04
0.384E+02 0.421E+02 -.541E+00 -.411E+02 -.434E+02 0.153E+01 0.264E+01 0.132E+01 -.985E+00 0.473E-04 -.197E-04 -.180E-04
0.799E+01 0.293E+00 0.513E+02 -.852E+01 0.150E+01 -.538E+02 0.534E+00 -.178E+01 0.249E+01 0.422E-04 -.528E-04 0.269E-04
0.397E+02 -.300E+01 -.262E+02 -.421E+02 0.496E+01 0.264E+02 0.235E+01 -.197E+01 -.215E+00 -.138E-04 -.545E-05 -.386E-04
0.188E+02 0.565E+02 -.243E+02 -.198E+02 -.594E+02 0.247E+02 0.105E+01 0.288E+01 -.379E+00 0.300E-05 -.250E-04 -.688E-04
-.269E+02 -.584E+02 -.537E+02 0.282E+02 0.654E+02 0.552E+02 -.131E+01 -.691E+01 -.155E+01 0.463E-04 0.167E-03 0.160E-05
-.752E+02 0.563E+02 -.447E+02 0.809E+02 -.604E+02 0.462E+02 -.571E+01 0.407E+01 -.149E+01 0.153E-03 -.961E-04 -.203E-04
-.686E+02 0.117E+02 0.654E+02 0.736E+02 -.102E+02 -.702E+02 -.507E+01 -.148E+01 0.485E+01 -.119E-03 -.288E-04 0.142E-03
-.334E+02 0.838E+02 -.319E+02 0.353E+02 -.893E+02 0.361E+02 -.188E+01 0.553E+01 -.420E+01 -.450E-04 0.157E-03 -.104E-03
-----------------------------------------------------------------------------------------------
0.415E+02 -.603E+02 -.321E+02 -.327E-12 -.426E-13 -.149E-12 -.415E+02 0.603E+02 0.321E+02 0.827E-03 -.206E-02 -.273E-03
POSITION TOTAL-FORCE (eV/Angst)
-----------------------------------------------------------------------------------
6.08660 10.58327 4.57340 -0.022323 0.004033 0.022064
7.62621 7.96507 3.85603 -0.013395 0.000407 -0.002397
3.72118 9.16203 3.10558 -0.004504 0.016759 -0.000679
19.73248 12.75192 7.60776 0.017943 0.002000 -0.018172
16.83052 11.57532 7.63567 0.016298 -0.000044 0.019195
18.22798 15.48627 7.59014 0.003248 0.028992 -0.004958
7.69491 9.82811 3.94759 0.026071 -0.008628 -0.031858
4.67919 10.75015 3.36761 -0.031129 0.009199 0.004043
10.44366 10.82601 5.09616 -0.022466 -0.011946 0.009053
13.12041 9.53402 5.11680 0.030828 0.005572 -0.019465
10.87378 8.48383 6.96351 -0.016884 0.007289 -0.006230
18.55005 11.46238 6.90326 -0.009240 0.004800 0.007200
19.66248 14.48249 6.92423 -0.009187 -0.032575 0.008426
19.46225 8.41305 6.84773 -0.027714 0.019261 0.017476
17.50373 6.39212 5.77826 0.011428 0.035416 -0.015001
17.35393 7.27873 8.70180 0.026510 0.020621 0.061839
8.06283 10.46638 2.46670 0.020151 -0.003607 0.024913
8.90527 10.23380 4.99801 0.031746 0.021055 0.023435
5.39995 11.26462 1.94530 0.014998 0.005325 0.034012
3.62419 11.96932 3.80020 0.061554 -0.000636 -0.044936
18.47734 11.61856 5.25761 -0.000825 0.036396 -0.013810
19.15796 9.97363 7.27218 -0.013552 -0.023471 -0.002888
19.57624 14.24542 5.26837 -0.046426 0.023919 -0.008079
21.07719 15.33233 7.16182 0.013924 0.007626 0.032669
11.48996 9.57680 5.73258 -0.016245 0.014589 -0.021133
9.98671 9.22938 8.24187 -0.042108 -0.001537 -0.022279
13.79767 11.12096 5.21158 -0.032815 0.003417 0.121173
18.09682 7.37186 7.10887 -0.004258 -0.020468 -0.046496
18.40061 7.66835 10.01225 -0.027163 -0.041019 -0.030494
18.54234 5.13204 5.21110 0.018739 0.041486 -0.052388
5.73186 10.02298 5.45620 0.018388 -0.001528 -0.005129
6.32194 11.60336 4.92671 0.012111 -0.004115 -0.007433
7.30641 10.90027 2.02046 -0.020239 -0.011731 -0.017287
7.46719 7.50578 4.84266 -0.002156 0.003246 0.015238
8.57557 7.57944 3.45599 0.016207 -0.014957 -0.008192
6.82217 7.62859 3.18428 -0.007910 -0.010598 -0.005829
2.92862 9.29662 2.35299 -0.000412 -0.007666 0.007097
3.24879 8.81628 4.03876 0.000370 -0.001194 -0.006163
4.38270 8.35670 2.75268 0.001921 -0.000881 0.001217
4.84365 11.73954 1.30847 -0.015930 0.008922 -0.013463
2.76898 11.70937 4.17208 -0.052879 -0.005773 0.018416
10.94520 11.23700 3.75515 0.010453 -0.005729 -0.000471
10.39133 12.00097 6.01444 -0.006922 -0.004782 -0.000007
13.83125 8.47083 5.89500 -0.002292 0.018715 0.003439
13.17530 9.19294 3.66373 0.002553 0.002154 -0.008013
9.93506 7.50341 6.34807 -0.007631 -0.011698 -0.002196
12.05671 7.79759 7.54965 0.016272 -0.009058 0.019649
9.03643 9.54946 8.06610 0.003319 -0.015559 -0.000224
10.45254 9.85307 8.89630 0.028318 0.014867 0.024398
14.47275 11.42443 4.51545 0.045229 0.007965 -0.040514
13.97155 11.57278 6.10859 -0.011444 -0.047764 -0.071833
19.62127 12.78372 8.70488 0.001777 0.009369 0.010551
20.75502 12.38158 7.40895 -0.017895 -0.011689 0.015265
18.85187 12.45992 4.92050 -0.001783 -0.025278 0.015159
16.82247 11.38903 8.72089 0.026594 0.003411 -0.021219
16.17391 10.82814 7.16340 0.019294 -0.004691 -0.007285
16.38933 12.56886 7.45951 0.008048 0.003720 -0.003985
18.20121 16.49817 7.15653 -0.000397 -0.013252 -0.008092
18.30372 15.59352 8.68421 -0.003457 0.004153 0.000723
17.26192 15.00528 7.37735 0.000970 -0.012567 -0.018602
19.79680 14.99918 4.69803 0.002358 -0.012775 0.000950
21.08843 16.01236 7.85290 -0.006357 -0.021140 -0.011743
19.80812 8.31260 5.39745 0.008471 0.010512 -0.012626
20.63345 7.99450 7.67015 0.001034 0.002634 0.007967
16.24717 5.76166 6.27349 -0.007782 -0.002190 0.005071
17.26141 7.24941 4.58331 0.005524 0.004741 0.018510
16.21901 8.24451 8.80245 -0.004087 -0.008282 -0.010548
16.86285 5.88012 8.87165 0.010316 -0.001104 0.001856
18.59534 8.64406 10.21848 0.004191 0.042606 0.017258
19.21764 7.09592 10.21096 0.001339 -0.004629 -0.000723
19.27175 5.34528 4.53328 -0.034628 -0.016133 0.036202
18.81721 4.35866 5.81101 0.005941 -0.014483 0.018374
-----------------------------------------------------------------------------------
total drift: 0.026029 -0.029993 -0.026660
--------------------------------------------------------------------------------------------------------
FREE ENERGIE OF THE ION-ELECTRON SYSTEM (eV)
---------------------------------------------------
free energy TOTEN = -383.5143385570 eV
energy without entropy= -383.5640366316 energy(sigma->0) = -383.53090458
--------------------------------------------------------------------------------------------------------
--------------------------------------------------------------------------------------------------------
volume of typ 1: 0.1 %
volume of typ 2: 0.6 %
volume of typ 3: 0.1 %
volume of typ 4: 0.1 %
volume of typ 5: 0.1 %
total charge
# of ion s p d tot
------------------------------------------
1 0.672 1.492 0.013 2.177
2 0.672 1.506 0.017 2.195
3 0.672 1.504 0.017 2.192
4 0.671 1.491 0.013 2.176
5 0.672 1.503 0.017 2.192
6 0.672 1.504 0.017 2.192
7 0.667 0.960 0.334 1.961
8 0.672 0.958 0.317 1.947
9 0.677 0.960 0.266 1.903
10 0.678 0.983 0.238 1.900
11 0.680 0.982 0.235 1.897
12 0.665 0.957 0.333 1.956
13 0.672 0.959 0.318 1.949
14 0.673 0.965 0.274 1.912
15 0.678 0.981 0.236 1.894
16 0.680 0.979 0.236 1.895
17 1.244 2.950 0.010 4.204
18 1.236 2.971 0.005 4.212
19 1.242 2.953 0.010 4.205
20 1.245 2.944 0.010 4.199
21 1.244 2.949 0.010 4.202
22 1.235 2.975 0.005 4.215
23 1.242 2.952 0.010 4.204
24 1.245 2.944 0.010 4.199
25 0.974 2.194 0.006 3.174
26 0.964 2.233 0.014 3.212
27 0.963 2.235 0.014 3.212
28 0.975 2.194 0.006 3.175
29 0.962 2.239 0.014 3.215
30 0.963 2.233 0.014 3.210
31 0.159 0.002 0.000 0.162
32 0.158 0.002 0.000 0.161
33 0.148 0.006 0.000 0.155
34 0.162 0.002 0.000 0.164
35 0.161 0.002 0.000 0.163
36 0.162 0.002 0.000 0.164
37 0.161 0.002 0.000 0.164
38 0.161 0.002 0.000 0.164
39 0.161 0.002 0.000 0.163
40 0.154 0.006 0.000 0.160
41 0.155 0.006 0.000 0.162
42 0.151 0.001 0.000 0.152
43 0.152 0.001 0.000 0.153
44 0.151 0.001 0.000 0.152
45 0.151 0.001 0.000 0.152
46 0.152 0.001 0.000 0.153
47 0.152 0.001 0.000 0.152
48 0.161 0.004 0.000 0.165
49 0.161 0.004 0.000 0.165
50 0.161 0.004 0.000 0.165
51 0.160 0.004 0.000 0.165
52 0.159 0.002 0.000 0.162
53 0.158 0.002 0.000 0.160
54 0.148 0.006 0.000 0.154
55 0.162 0.002 0.000 0.164
56 0.161 0.002 0.000 0.163
57 0.162 0.002 0.000 0.164
58 0.161 0.002 0.000 0.164
59 0.161 0.002 0.000 0.163
60 0.161 0.002 0.000 0.164
61 0.154 0.006 0.000 0.160
62 0.155 0.006 0.000 0.161
63 0.152 0.001 0.000 0.152
64 0.152 0.001 0.000 0.153
65 0.152 0.001 0.000 0.152
66 0.151 0.001 0.000 0.152
67 0.152 0.001 0.000 0.152
68 0.152 0.001 0.000 0.153
69 0.161 0.004 0.000 0.165
70 0.161 0.004 0.000 0.165
71 0.160 0.004 0.000 0.165
72 0.161 0.004 0.000 0.166
--------------------------------------------------
tot 33.10 55.76 3.03 91.89
total amount of memory used by VASP MPI-rank0 563009. kBytes
=======================================================================
base : 30000. kBytes
nonlr-proj: 7977. kBytes
fftplans : 111241. kBytes
grid : 300664. kBytes
one-center: 221. kBytes
wavefun : 112906. kBytes
General timing and accounting informations for this job:
========================================================
Total CPU time used (sec): 689.942
User time (sec): 606.900
System time (sec): 83.041
Elapsed time (sec): 690.984
Maximum memory used (kb): 1307636.
Average memory used (kb): N/A
Minor page faults: 438427
Major page faults: 0
Voluntary context switches: 13348